CID 71668394

1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C32H65NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C32H64NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(41-32(35)25-23-20-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
InChIKey
BIKOKUIYZRORTR-SSEXGKCCSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

622.44476 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.452036 256.0
[M+Na]+ 645.433978 259.1
[M-H]- 621.437484 252.7
[M+NH4]+ 640.478583 264.1
[M+K]+ 661.407918 258.0
[M+H-H2O]+ 605.442020 242.1
[M+HCOO]- 667.442961 264.3
[M+CH3COO]- 681.458611 262.0
[M+Na-2H]- 643.419426 238.4
[M]+ 622.44421142 254.1
[M]- 622.44530858 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.